11198119
  -OEChem-05042402272D

 48 50  0     0  0  0  0  0  0999 V2000
    8.9942   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458   -2.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3602   -2.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -1.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342   -1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7702    0.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9781    1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8762    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7783    1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8723    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8233   -2.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6702   -2.6703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972   -1.8234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602   -1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4802   -1.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602   -0.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -2.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -2.2649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3035   -0.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377    1.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -0.8183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -0.8214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    0.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -2.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -2.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164    1.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4923    2.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8699    3.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2523    2.7995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.2691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.1169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.3406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 21  2  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11198119

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
609

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAGgAAAAAADESAmAAyAIAABACIAqBSAAICCAAgIAAIiAFACMgIJjKANRyCMAAkwAEIqYeIzPDOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,6,9-trimethyl-3-pentyl-benzo[c]chromene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
6,6,9-trimethyl-3-pentylbenzo[c][1]benzopyran-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,6,9-trimethyl-3-pentylbenzo[c]chromene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
6,6,9-trimethyl-3-pentylbenzo[c]chromene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,6,9-trimethyl-3-pentyl-benzo[c]chromene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amyl-6,6,9-trimethyl-benzo[c]chromene-1,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24O3/c1-5-6-7-8-14-12-17(22)18-15-11-13(2)9-10-16(15)21(3,4)24-20(18)19(14)23/h9-12H,5-8H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
UFDYTRQMIXJHTH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
324.17254462

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
324.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=CC(=O)C2=C(C1=O)OC(C3=C2C=C(C=C3)C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=CC(=O)C2=C(C1=O)OC(C3=C2C=C(C=C3)C)(C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.17254462

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  21  8
15  19  8
19  21  8
5  14  8
5  6  8
6  15  8

$$$$